N-[1-(2-chlorophenyl)cyclopropyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 747753
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: C1(NC(=O)C2(CCN(CC2)C)O)(c2c(Cl)cccc2)CC1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NC1(CC1)c1ccccc1Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-19-10-8-16(21,9-11-19)14(20)18-15(6-7-15)12-4-2-3-5-13(12)17/h2-5,21H,6-11H2,1H3,(H,18,20)
• InChIKey: PGPJZHZPYYRFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)cyclopropyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[1-(2-chlorophenyl)cyclopropyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-[1-(2-chlorophenyl)cyclopropyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.188676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4197152
• LogD (pH = 7.4): 0.3478833
• Log P: 1.3489441
• 摩尔折射率: 83.0739 cm^3
• 极化性: 32.51578 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3